Materials Data on CeMg6V by Materials Project

Abstract

Mg6CeV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent V atoms to form MgCe2Mg8V2 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with four equivalent VCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with six MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. There are one shorter (3.26 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.44 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–V bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg10V2 cuboctahedra, edges with eight equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with six MgCe2Mg8V2 cuboctahedra, and faces with six equivalent VCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.19 Å. Ce is bonded to ten Mg and two equivalent V atoms to form CeMg10V2 cuboctahedra that share corners with four equivalent VCe2Mg10 cuboctahedra, corners with six equivalent CeMg10V2 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with eight MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. Both Ce–V bond lengths are 3.02 Å. V is bonded to ten Mg and two equivalent Ce atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with six equivalent VCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with four equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with ten MgCe2Mg8V2 cuboctahedra.